Covid19Pdb2DD8

Content:

• See also
• Deposited
• (Re-)refinement

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

    Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
    2.173         0.9662   0.0000  -0.2579       0.894 a* - 0.448 c*
    2.228         0.0000   1.0000   0.0000       b*
    2.629         0.2579   0.0000   0.9662       0.221 a* + 0.975 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.81 %   
              favored =  92.07 %   
Rotamer outliers      =   4.51 %   
C-beta deviations     =     0   
Clashscore            =  14.88   
RMS(bonds)            =   0.0062   
RMS(angles)           =   1.34   
MolProbity score      =   2.66   
Resolution            =   2.30   
R-work                =   0.1990   
R-free                =   0.2610   

Additional analysis:

Number of waters      =   298

<B> (all atoms) =   49.69 ( sd =   19.57 ) for       5057 non-hydrogen atoms
<B>   (protein) =   49.60 ( sd =   19.89 ) for       4740 non-hydrogen atoms
<B>     (water) =   48.73 ( sd =   10.70 ) for        298 non-hydrogen atoms
<B>    (others) =   86.79 ( sd =   10.45 ) for         19 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    4.92 /  100.64
B min/max   (protein non-hydrogen atoms) =    4.92 /  100.64
B min/max     (water non-hydrogen atoms) =   25.63 /   79.41
B min/max     (other non-hydrogen atoms) =   67.54 /   98.97

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.32 %   
              favored =  95.63 %   
Rotamer outliers      =   7.14 %   
C-beta deviations     =     4   
Clashscore            =   4.71   
RMS(bonds)            =   0.0112   
RMS(angles)           =   1.61   
MolProbity score      =   2.19   
Resolution            =   2.29   
R-work                =   0.1767   
R-free                =   0.2349   

Additional analysis:

Number of waters      =   324

<B> (all atoms) =   51.41 ( sd =   16.88 ) for       5083 non-hydrogen atoms
<B>   (protein) =   51.24 ( sd =   17.15 ) for       4740 non-hydrogen atoms
<B>     (water) =   52.51 ( sd =   11.53 ) for        324 non-hydrogen atoms
<B>    (others) =   73.82 ( sd =    7.42 ) for         19 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   24.07 /  115.87
B min/max   (protein non-hydrogen atoms) =   24.07 /  115.87
B min/max     (water non-hydrogen atoms) =   28.03 /   94.42
B min/max     (other non-hydrogen atoms) =   61.15 /   79.35

Refinement progression:

Results: